N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine

C23H22ClF5N4O — CID 167496824

About N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine (PubChem CID 167496824) has the molecular formula C23H22ClF5N4O and a molecular weight of 500.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
• PubChem CID: 167496824
• Molecular Formula: C23H22ClF5N4O
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
• SMILES: CN1CCC(F)C1.O=CN(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C18H12ClF4N3O.C5H10FN/c19-13-6-12(3-4-14(13)20)26(9-27)8-11-2-1-10(5-15(11)21)16-7-17(18(22)23)25-24-16;1-7-3-2-5(6)4-7/h1-6,9,18H,7-8H2;5H,2-4H2,1H3
• InChIKey: BTRPNZSDTZCOTR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 48.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine (CID 167496824) is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine is CN1CCC(F)C1.O=CN(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?

The InChIKey is BTRPNZSDTZCOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O.C5H10FN/c19-13-6-12(3-4-14(13)20)26(9-27)8-11-2-1-10(5-15(11)21)16-7-17(18(22)23)25-24-16;1-7-3-2-5(6)4-7/h1-6,9,18H,7-8H2;5H,2-4H2,1H3.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine has a molecular weight of 500.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine is sourced from PubChem (CID 167496824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).